Wall clock time and date at job start Mon Jan 13 2020 18:54:18 AMSOL-version 7.1 by G. D. Hawkins, D. J. Giesen, G. C. Lynch, C. C. Chambers, I. Rossi, J. W. Storer, J. Li, J. D. Thompson, P. Winget, B. J. Lynch, D. Rinaldi, D. A. Liotard, C. J. Cramer, and D. G. Truhlar Copyright 2004 by Regents of the University of Minnesota. All rights reserved. Notice: recipients of this code are asked to comply with the user agreement in Section 1 of the documentation file. ******************************************************************************* * 1SCF - SCF CALCULATION WITHOUT GEOMETRY OPTIMIZATION * - USE EF ROUTINE FOR MINIMUM SEARCH (DEFAULT) * GEO-OK - OVERRIDE INTERATOMIC DISTANCE CHECK * TLIMIT= - A TIME OF 15. SECONDS REQUESTED * CHARGE - CHARGE ON SYSTEM= -1 * AM1 - THE AM1 HAMILTONIAN TO BE USED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* Atom NO. Chemical Bond length Bond angle Dihedral angle number (k) symbol (angstroms) (degrees) (degrees) (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC 1 1 C 2 2 N 1.46501 * 1 3 3 C 1.46504 * 120.00060 * 2 1 4 4 C 1.50702 * 109.46860 * 89.99975 * 3 2 1 5 5 C 1.38214 * 119.99387 * 270.26512 * 4 3 2 6 6 C 1.38261 * 119.99690 * 179.97438 * 5 4 3 7 7 C 1.38217 * 119.99839 * 359.97438 * 6 5 4 8 8 C 1.38253 * 120.00006 * 359.97125 * 7 6 5 9 Xx 1.81003 * 120.00077 * 179.97438 * 8 7 6 10 9 F 7.25613 * 136.05691 * 81.64738 * 2 1 3 11 10 F 1.61000 * 89.99877 * 315.00029 * 9 8 7 12 11 F 1.61000 * 90.00123 * 135.00029 * 9 8 7 13 12 F 1.61006 * 89.99816 * 44.99739 * 9 8 7 14 13 F 1.60999 * 90.00269 * 225.00167 * 9 8 7 15 14 C 1.38213 * 119.99898 * 359.81851 * 8 7 6 16 15 C 1.34774 * 119.99809 * 179.97438 * 2 1 3 17 16 O 1.21614 * 119.99990 * 185.50043 * 16 2 1 18 17 C 1.47385 * 120.00058 * 5.49970 * 16 2 1 19 18 C 1.36411 * 127.19212 * 215.21040 * 18 16 2 20 19 C 1.50699 * 125.80272 * 359.97438 * 19 18 16 21 20 C 1.50703 * 109.46820 * 90.00333 * 20 19 18 22 21 O 1.21921 * 120.00179 * 359.97438 * 21 20 19 23 22 O 1.21928 * 119.99984 * 180.02562 * 21 20 19 24 23 O 1.33652 * 108.39616 * 180.02562 * 19 18 16 25 24 C 1.34214 * 110.90741 * 359.97438 * 24 19 18 26 25 C 1.34179 * 109.12484 * 359.71303 * 25 24 19 27 26 H 1.09009 * 109.46737 * 85.24035 * 1 2 3 28 27 H 1.08995 * 109.47399 * 205.24238 * 1 2 3 29 28 H 1.09003 * 109.47239 * 325.24526 * 1 2 3 30 29 H 1.09000 * 109.46956 * 209.99463 * 3 2 1 31 30 H 1.08995 * 109.47039 * 329.99298 * 3 2 1 32 31 H 1.07996 * 120.00446 * 359.97438 * 5 4 3 33 32 H 1.07993 * 120.00045 * 179.97438 * 6 5 4 34 33 H 1.08003 * 119.99971 * 179.97438 * 7 6 5 35 34 H 1.08000 * 119.99475 * 180.02562 * 15 8 7 36 35 H 1.08994 * 109.47694 * 210.00166 * 20 19 18 37 36 H 1.08999 * 109.47196 * 330.00509 * 20 19 18 38 37 H 1.08003 * 125.43658 * 180.02562 * 25 24 19 39 38 H 1.07997 * 127.01954 * 180.02562 * 26 25 24 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 7 1.4650 0.0000 0.0000 3 6 2.1975 1.2688 0.0000 4 6 2.4487 1.7037 1.4209 5 6 1.5246 2.4972 2.0741 6 6 1.7546 2.8958 3.3779 7 6 2.9085 2.5005 4.0280 8 6 3.8323 1.7059 3.3748 9 9 6.6896 0.7315 4.9819 10 9 5.5469 2.6881 4.7762 11 9 5.1405 -0.3106 3.6757 12 9 4.4814 0.8249 5.5360 13 9 6.2060 1.5526 2.9159 14 6 3.6002 1.3038 2.0730 15 6 2.1388 -1.1672 0.0005 16 8 3.3508 -1.1696 0.1015 17 6 1.4070 -2.4407 -0.1212 18 6 1.7126 -3.6279 0.4771 19 6 2.8802 -3.8767 1.3968 20 6 2.4656 -3.6040 2.8198 21 8 1.3277 -3.2408 3.0643 22 8 3.2683 -3.7457 3.7265 23 8 0.8013 -4.5332 0.1080 24 6 -0.1060 -3.9899 -0.7185 25 6 0.1912 -2.6952 -0.9077 26 1 -0.3633 0.0853 -1.0242 27 1 -0.3634 -0.9295 0.4382 28 1 -0.3634 0.8443 0.5858 29 1 3.1500 1.1384 -0.5138 30 1 1.6085 2.0283 -0.5139 31 1 0.6228 2.8057 1.5663 32 1 1.0328 3.5161 3.8882 33 1 3.0885 2.8122 5.0463 34 1 4.3217 0.6827 1.5630 35 1 3.2009 -4.9143 1.3044 36 1 3.7037 -3.2163 1.1254 37 1 -0.9446 -4.5105 -1.1569 38 1 -0.3482 -1.9869 -1.5189 RHF calculation, no. of doubly occupied orbitals= 69 REFERENCES FOR PARAMETERS IN GAS-PHASE HAMILTONIAN: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). REFERENCE FOR CHARGE MODEL 2: J. Li, J. Xing, C. J. Cramer, and D. G. Truhlar, J. Chem. Phys. 111 (1999) 885. REFERENCE FOR THE PARAMETERIZATION OF THE SM5.42R SOLVATION MODEL: J. Li, T. Zhu, G. D. Hawkins, P. Winget, D. A. Liotard, C. J. Cramer, and D. G. Truhlar, Theor. Chem. Acc. 103 (1999) 9-63 P. Winget, J. D. Thompson C. J. Cramer,and D. G. Truhlar, J. Phys. Chem. B. submitted. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE ALL CONVERGERS ARE NOW FORCED ON SHIFT=1000, PULAY ON, CAMP-KING ON AND ITERATION COUNTER RESET